fenazaquin_CONF112_water

Title:	fenazaquin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221901
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H22N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
fenazaquin_CONF112_water
O	-1.571894	0.780213	0.740349
N	-3.552615	0.637869	-0.382271
N	-4.590117	-1.467098	-0.755433
C	4.550097	0.471003	-1.021075
C	3.291168	1.051064	-0.386683
C	4.220367	-0.023923	-2.434405
C	5.113797	-0.702846	-0.222216
C	5.627010	1.559090	-1.105495
C	2.738676	0.558593	0.791921
C	2.637832	2.126862	-0.994596
C	0.935487	2.172560	0.722783
C	1.582533	1.108087	1.335508
C	1.486786	2.674747	-0.454191
C	-0.340579	2.738247	1.279851
C	-1.573981	2.202745	0.579289
C	-2.557550	0.067411	0.236019
C	-2.474884	-1.346771	0.409011
C	-3.554004	-2.082068	-0.119967
C	-1.410287	-2.004971	1.051204
C	-3.551064	-3.483245	0.014635
C	-1.429859	-3.371192	1.165080
C	-2.507577	-4.109950	0.645909
C	-4.523002	-0.174515	-0.847549
H	3.862196	0.780754	-3.077764
H	5.109051	-0.448756	-2.905528
H	3.452619	-0.799489	-2.411470
H	4.404158	-1.528928	-0.148972
H	6.008419	-1.085792	-0.715835
H	5.400208	-0.412835	0.790295
H	5.304219	2.408588	-1.708751
H	5.890038	1.934073	-0.114771
H	6.534798	1.158932	-1.561807
H	3.201646	-0.269487	1.311254
H	3.031642	2.552941	-1.909648
H	1.185255	0.696732	2.256349
H	-0.359464	3.823678	1.160842
H	-0.412368	2.535741	2.350621
H	-1.558236	2.453999	-0.483331
H	-2.477906	2.627820	1.018524
H	-0.578554	-1.440542	1.451250
H	-4.380622	-4.049036	-0.388174
H	-0.614478	-3.884865	1.655610
H	-2.510059	-5.187319	0.745773
H	-5.335760	0.326361	-1.360192
H	1.009740	3.509323	-0.955678

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.431622
O1	C16	1.316797
N2	C23	1.348370
N2	C16	1.303019
N3	C18	1.362180
N3	C23	1.297598
C4	C6	1.533354
C4	C8	1.533232
C4	C7	1.527696
C4	C5	1.524410
C5	C10	1.397765
C5	C9	1.391719
C6	H25	1.091879
C6	H26	1.091543
C6	H24	1.090735
C7	H27	1.091496
C7	H29	1.091474
C7	H28	1.091172
C8	H32	1.091983
C8	H31	1.091481
C8	H30	1.090761
C9	C12	1.390718
C9	H33	1.081557
C10	C13	1.384602
C10	H34	1.083490
C11	C14	1.502888
C11	C13	1.393338
C11	C12	1.388237
C12	H35	1.083970
C13	H45	1.084241
C14	C15	1.516189
C14	H37	1.092113
C14	H36	1.092099
C15	H38	1.092034
C15	H39	1.091190
C16	C17	1.427120
C17	C18	1.408893
C17	C19	1.406771
C18	C20	1.407630
C19	C21	1.371098
C19	H40	1.081849
C20	C22	1.371179
C20	H41	1.081915
C21	C22	1.405979
C21	H42	1.081354
C22	H43	1.081990
C23	H44	1.083631

Solvation input


CPCM Dielectric	-0.02392525Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-960.21133808	Eh
Nuclear Repulsion	1813.26547307	Eh
Electronic Energy	-2773.47681115	Eh
One Electron Energy	-4902.74505110	Eh
Two Electron Energy	2129.26823995	Eh
Potential Energy	-1916.08761762	Eh
Kinetic Energy	955.87627954	Eh
Virial Ratio	2.00453517
Dispersion correction	-0.019938673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.10030	-32.74213	1.35816
y	5.37119	-5.12530	0.24589
z	-4.59411	5.18272	0.58861
μ [Debye]			3.81400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.21133808	Eh
CPCM Dielectric	-0.02392525	Eh
Nuclear Repulsion	1813.26547307	Eh
Dispersion correction	-0.019938673	Eh

Report data

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